(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]

C25H37NO2 — CID 11991838

IUPAC(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](c3ccccc3)OC3(CCCCC3)CN1C2(C)C
InChIInChI=1S/C25H37NO2/c1-18-12-13-20-21(16-18)27-23-22(19-10-6-4-7-11-19)28-25(14-8-5-9-15-25)17-26(23)24(20,2)3/h4,6-7,10-11,18,20-23H,5,8-9,12-17H2,1-3H3/t18-,20-,21-,22+,23+/m1/s1
InChIKeyGMKPTVOETLHJIO-FXILAVBZSA-N
MW383.58 g/mol
LogP5.70
Rot. Bonds1

About (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]

(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane] (PubChem CID 11991838) has the molecular formula C25H37NO2 and a molecular weight of 383.58 g/mol. Its IUPAC name is (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane].

Molecular Properties

Compound Name(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]
PubChem CID11991838
Molecular FormulaC25H37NO2
Molecular Weight383.58 g/mol
Exact Mass383.28
IUPAC Name(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]
SMILESC[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](c3ccccc3)OC3(CCCCC3)CN1C2(C)C
InChIInChI=1S/C25H37NO2/c1-18-12-13-20-21(16-18)27-23-22(19-10-6-4-7-11-19)28-25(14-8-5-9-15-25)17-26(23)24(20,2)3/h4,6-7,10-11,18,20-23H,5,8-9,12-17H2,1-3H3/t18-,20-,21-,22+,23+/m1/s1
InChIKeyGMKPTVOETLHJIO-FXILAVBZSA-N
XLogP5.70
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.58
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane] with MolForge

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Related Compounds

(3S,6R,8R,10S,11S,13S)-2,2,6-trimethyl-11-phenyl-13-(phenylselanylmethyl)-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991747
(1S,5S,8R,10R,12S,13R,14S,15R)-4,4,8-trimethyl-14-phenyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene
CID 10690214
(1S,2R,8S,9S,10R,14S,17R,19R)-10,13,13,17-tetramethyl-9-phenyl-20-oxa-3,12-diazapentacyclo[10.8.0.02,10.03,8.014,19]icosane
CID 11844861
(3S,6R,11S)-2,2,6,11-tetramethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098058
(8R,12S,15R,17R)-8,11,11,15-tetramethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 101098036
(3S,6R,8R,10S,11S,12R,14R)-2,2,6-trimethyl-12-phenyl-9-oxa-1-azatetracyclo[8.5.0.03,8.011,14]pentadecan-15-one
CID 10882333
(1S,15R)-8,8,11,11,15-pentamethyl-18-oxa-10-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-triene
CID 134997445
(3S,6R,8R,10S,11R,15R)-2,2,6-trimethyl-12-phenyl-9-oxa-1,12-diazatetracyclo[8.6.0.03,8.011,15]hexadecane
CID 102272059
(3S,6R,11S)-11-ethyl-2,2,6-trimethyl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098048
(3S,6R,11S)-2,2,6-trimethyl-11-propan-2-yl-9-oxa-1-azatetracyclo[8.8.0.03,8.012,17]octadeca-12,14,16-triene
CID 101098050
(1R,5S,8R,10R,12S,13R,14R,15R)-4,4,8,14-tetramethyl-11,18-dioxa-3-azapentacyclo[13.2.1.01,13.03,12.05,10]octadec-16-ene
CID 101018314
(3S,6R,8R,10S,11S,13S)-2,2,6,11-tetramethyl-11-phenyl-13-propan-2-yl-9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane
CID 11991839

Frequently Asked Questions

What is the IUPAC name of (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]?
The IUPAC name of (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane] (CID 11991838) is (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane].
What is the SMILES notation for (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]?
The canonical SMILES for (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane] is C[C@@H]1CC[C@@H]2[C@@H](C1)O[C@H]1[C@H](c3ccccc3)OC3(CCCCC3)CN1C2(C)C.
What is the InChIKey of (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]?
The InChIKey is GMKPTVOETLHJIO-FXILAVBZSA-N. The full InChI is InChI=1S/C25H37NO2/c1-18-12-13-20-21(16-18)27-23-22(19-10-6-4-7-11-19)28-25(14-8-5-9-15-25)17-26(23)24(20,2)3/h4,6-7,10-11,18,20-23H,5,8-9,12-17H2,1-3H3/t18-,20-,21-,22+,23+/m1/s1.
What are the key properties of (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane]?
(3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane] has a molecular weight of 383.58 g/mol, XLogP of 5.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8R,10S,11S)-2,2,6-trimethyl-11-phenylspiro[9,12-dioxa-1-azatricyclo[8.4.0.03,8]tetradecane-13,1'-cyclohexane] is sourced from PubChem (CID 11991838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).